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KCa2InSe4

Alexandria ALEX

Alex-ID: agm004869892 · 空间群: Imma (#74)

基础信息

化学式
KCa2InSe4
Alex-ID
agm004869892
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
441.41
ų
晶胞参数 a
8.5218
Å
晶胞参数 b
8.5218
Å
晶胞参数 c
8.5243
Å
α 角
120.01
°
β 角
120.01
°
γ 角
88.96
°

组成

元素组成(原子分数)
组成信息
化学式
KCa2InSe4
K
2.00 · 12.5%
Ca
4.00 · 25.0%
In
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1678
eV/atom
形成能
-1.2975
eV/atom
校正后总能量
-64.4369
eV
原始总能量
-64.4369
eV

电子结构

间接带隙
0.2796
eV
直接带隙
0.2796
eV
费米能级态密度
0.1357
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

KInSe2 CaSe

计算时间

2023-01-22 03:15:04.912505

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004869892).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004869892
data_agm004869892
_cell_length_a     8.52182
_cell_length_b     8.52182
_cell_length_c     8.52430
_cell_angle_alpha  120.00930
_cell_angle_beta   120.00930
_cell_angle_gamma  88.96437
_cell_volume       441.40881
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.00000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Ca1 Ca 0.50000 1.00000 1.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 1.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.49999 0.50001 1.00000
  In2 In 0.99999 0.99999 0.99998 1.00000
  Se1 Se 0.24294 0.79238 0.01766 1.00000
  Se2 Se 0.70762 0.25706 0.48234 1.00000
  Se3 Se 0.29238 0.74294 0.51766 1.00000
  Se4 Se 0.75706 0.20762 0.98234 1.00000
  Se5 Se 0.74213 0.75791 0.00553 1.00000
  Se6 Se 0.74210 0.75787 0.49447 1.00000
  Se7 Se 0.25791 0.24214 0.50554 1.00000
  Se8 Se 0.25786 0.24209 0.99447 1.00000
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